1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide

C17H22N4O4S — CID 70711846

IUPAC1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2CCN(Cc3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)CC1
InChIInChI=1S/C17H22N4O4S/c18-15(22)17(4-5-17)16(23)21-8-7-20(9-12-3-1-2-6-19-12)13-10-26(24,25)11-14(13)21/h1-3,6,13-14H,4-5,7-11H2,(H2,18,22)/t13-,14+/m1/s1
InChIKeyATOKCDMYPLRFBF-KGLIPLIRSA-N
MW378.45 g/mol
LogP-0.84
Rot. Bonds4

About 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide

1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide (PubChem CID 70711846) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide
PubChem CID70711846
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2CCN(Cc3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)CC1
InChIInChI=1S/C17H22N4O4S/c18-15(22)17(4-5-17)16(23)21-8-7-20(9-12-3-1-2-6-19-12)13-10-26(24,25)11-14(13)21/h1-3,6,13-14H,4-5,7-11H2,(H2,18,22)/t13-,14+/m1/s1
InChIKeyATOKCDMYPLRFBF-KGLIPLIRSA-N
XLogP-0.84
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,7aS)-6,6-dioxo-N-propan-2-yl-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70723088
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-thiophen-2-ylethanone
CID 72839858
(1-benzyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 78082416
(4aR,7aS)-N-ethyl-6,6-dioxo-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70761639
1-[(6R)-3-oxo-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-8-carbonyl]cyclopropane-1-carboxamide
CID 95870290
1-[(4aS,7aR)-1-[(1-benzylimidazol-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 72838823
2-[[2-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]pyridine;tetrahydrochloride
CID 138112738
1-[(4aR,7aS)-1-[(3-methylquinoxalin-2-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]ethanone
CID 133123428
[(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone
CID 97386510
2-[4-[(2S)-1-(pyridin-2-ylmethyl)piperidin-2-yl]piperidin-1-yl]acetamide
CID 95828021
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 70754721
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-hydroxypropan-1-one
CID 70731593

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide (CID 70711846) is 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide is NC(=O)C1(C(=O)N2CCN(Cc3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)CC1.
What is the InChIKey of 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide?
The InChIKey is ATOKCDMYPLRFBF-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H22N4O4S/c18-15(22)17(4-5-17)16(23)21-8-7-20(9-12-3-1-2-6-19-12)13-10-26(24,25)11-14(13)21/h1-3,6,13-14H,4-5,7-11H2,(H2,18,22)/t13-,14+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide?
1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide has a molecular weight of 378.45 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-6,6-dioxo-1-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 70711846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).